3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide

C12H20N6O — CID 123789150

IUPAC3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\CC(N)=Nc1ncc(C)o1)N1CCN(C)CC1
InChIInChI=1S/C12H20N6O/c1-9-8-15-12(19-9)16-10(13)7-11(14)18-5-3-17(2)4-6-18/h8,14H,3-7H2,1-2H3,(H2,13,15,16)/b14-11+
InChIKeyLOEQGCOWEHIIFW-SDNWHVSQSA-N
MW264.33 g/mol
LogP0.59
Rot. Bonds3

About 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide

3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide (PubChem CID 123789150) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound Name3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide
PubChem CID123789150
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\CC(N)=Nc1ncc(C)o1)N1CCN(C)CC1
InChIInChI=1S/C12H20N6O/c1-9-8-15-12(19-9)16-10(13)7-11(14)18-5-3-17(2)4-6-18/h8,14H,3-7H2,1-2H3,(H2,13,15,16)/b14-11+
InChIKeyLOEQGCOWEHIIFW-SDNWHVSQSA-N
XLogP0.59
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide?
The IUPAC name of 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide (CID 123789150) is 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide?
The canonical SMILES for 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide is [H]/N=C(\CC(N)=Nc1ncc(C)o1)N1CCN(C)CC1.
What is the InChIKey of 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide?
The InChIKey is LOEQGCOWEHIIFW-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H20N6O/c1-9-8-15-12(19-9)16-10(13)7-11(14)18-5-3-17(2)4-6-18/h8,14H,3-7H2,1-2H3,(H2,13,15,16)/b14-11+.
What are the key properties of 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide?
3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide has a molecular weight of 264.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-(5-methyl-1,3-oxazol-2-yl)-3-(4-methylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 123789150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).